4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide

C12H14N4O3S — CID 134094325

IUPAC4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=S)N1
InChIInChI=1S/C12H14N4O3S/c1-12(2)7-15(11(20)14-12)10(17)13-8-3-5-9(6-4-8)16(18)19/h3-6H,7H2,1-2H3,(H,13,17)(H,14,20)
InChIKeyLRSVGKHPKHLIAE-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.10
Rot. Bonds2

About 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide

4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide (PubChem CID 134094325) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide
PubChem CID134094325
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide
SMILESCC1(C)CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=S)N1
InChIInChI=1S/C12H14N4O3S/c1-12(2)7-15(11(20)14-12)10(17)13-8-3-5-9(6-4-8)16(18)19/h3-6H,7H2,1-2H3,(H,13,17)(H,14,20)
InChIKeyLRSVGKHPKHLIAE-UHFFFAOYSA-N
XLogP2.10
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dinitrophenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
CID 134123896
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
4,4-dimethyl-2-sulfanylidene-N-[3-(trifluoromethylsulfanyl)phenyl]imidazolidine-1-carboxamide
CID 134123902
N-(4-nitrophenyl)-5-oxo-1,4-diazepane-1-carboxamide
CID 60706130
N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2897905
N-(4-nitrophenyl)imidazole-1-carboxamide
CID 14907723
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
4-(hydroxymethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 60958056
(2Z)-N-(4-nitrophenyl)-3-oxo-2-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]butanamide
CID 3004860
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
(1R,7R)-7-methyl-N-(4-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide
CID 124844078

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide?
The IUPAC name of 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide (CID 134094325) is 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide is CC1(C)CN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(=S)N1.
What is the InChIKey of 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide?
The InChIKey is LRSVGKHPKHLIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-12(2)7-15(11(20)14-12)10(17)13-8-3-5-9(6-4-8)16(18)19/h3-6H,7H2,1-2H3,(H,13,17)(H,14,20).
What are the key properties of 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide?
4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide has a molecular weight of 294.34 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(4-nitrophenyl)-2-sulfanylideneimidazolidine-1-carboxamide is sourced from PubChem (CID 134094325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).